2-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]ethanethiol

C11H14N2OS — CID 115223857

IUPAC2-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]ethanethiol
SMILESCc1nc2cc(N(C)CCS)ccc2o1
InChIInChI=1S/C11H14N2OS/c1-8-12-10-7-9(13(2)5-6-15)3-4-11(10)14-8/h3-4,7,15H,5-6H2,1-2H3
InChIKeyJBAIMMFTVXMOHH-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.50
Rot. Bonds3

About 2-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]ethanethiol

2-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]ethanethiol (PubChem CID 115223857) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]ethanethiol.

Molecular Properties

Compound Name2-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]ethanethiol
PubChem CID115223857
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name2-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]ethanethiol
SMILESCc1nc2cc(N(C)CCS)ccc2o1
InChIInChI=1S/C11H14N2OS/c1-8-12-10-7-9(13(2)5-6-15)3-4-11(10)14-8/h3-4,7,15H,5-6H2,1-2H3
InChIKeyJBAIMMFTVXMOHH-UHFFFAOYSA-N
XLogP2.50
TPSA29.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]acetaldehyde
CID 115222828
[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol
CID 115227813
3-methyl-2-[[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]butan-1-ol
CID 115251983
2-methyl-1,3-benzoxazole-5-thiol
CID 83529189
N-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-2-oxoacetamide
CID 115166115
5-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]pentan-2-one
CID 115236387
2-amino-N-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 115152327
methyl 3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoate
CID 115232332
2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol
CID 115224002
N-ethyl-N-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)ethanamine
CID 115259635
2-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]acetonitrile
CID 115130898
2-amino-3-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
CID 115179238

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]ethanethiol?
The IUPAC name of 2-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]ethanethiol (CID 115223857) is 2-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]ethanethiol.
What is the SMILES notation for 2-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]ethanethiol?
The canonical SMILES for 2-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]ethanethiol is Cc1nc2cc(N(C)CCS)ccc2o1.
What is the InChIKey of 2-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]ethanethiol?
The InChIKey is JBAIMMFTVXMOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-8-12-10-7-9(13(2)5-6-15)3-4-11(10)14-8/h3-4,7,15H,5-6H2,1-2H3.
What are the key properties of 2-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]ethanethiol?
2-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]ethanethiol has a molecular weight of 222.31 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]ethanethiol is sourced from PubChem (CID 115223857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).